============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 9 1.040 -2.209 3.846 -7.035 -99.200 -91.000 TRP6 9 1.020 -0.168 2.814 -6.504 -99.200 -91.000 TYR 18 0.840 2.760 -3.674 9.485 -99.200 -91.000 HIS 19 0.900 -4.493 0.201 8.429 -99.200 -91.000 TYR 20 0.840 -2.327 -4.215 0.478 -99.200 -91.000 TYR 21 0.840 -1.864 3.540 1.004 -99.200 -91.000 TYR 22 0.840 -4.419 -4.243 -6.563 -99.200 -91.000 TRP 31 1.040 5.665 -1.563 1.981 -99.200 -91.000 TRP6 31 1.020 3.984 -3.148 2.396 -99.200 -91.000 PHE 37 1.000 -4.891 5.449 -1.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A6 GLY 1 HA2 -0.01 -0.12 0.15 -0.51 4.01 3.52 2dk1A6 GLY 1 HA3 -0.01 0.01 0.04 -0.51 4.01 3.53 2dk1A6 SER 2 H -0.01 -0.02 0.03 -0.55 8.46 7.91 2dk1A6 SER 2 HA -0.01 0.30 0.96 -0.75 4.49 4.98 2dk1A6 SER 2 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.88 2dk1A6 SER 2 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 2dk1A6 SER 3 H -0.01 0.05 0.10 -0.55 8.46 8.06 2dk1A6 SER 3 HA -0.00 0.14 0.72 -0.75 4.49 4.60 2dk1A6 SER 3 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 2dk1A6 SER 3 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.09 2dk1A6 GLY 4 H 0.00 0.21 0.08 -0.55 8.43 8.18 2dk1A6 GLY 4 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 2dk1A6 GLY 4 HA3 -0.00 0.13 0.57 -0.51 4.01 4.20 2dk1A6 SER 5 H 0.01 0.17 0.10 -0.55 8.46 8.20 2dk1A6 SER 5 HA 0.02 0.11 0.82 -0.75 4.49 4.68 2dk1A6 SER 5 HB2 0.00 0.06 -0.21 -0.04 3.95 3.76 2dk1A6 SER 5 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 2dk1A6 SER 6 H 0.04 0.06 0.19 -0.55 8.46 8.20 2dk1A6 SER 6 HA 0.03 0.24 1.00 -0.75 4.49 5.01 2dk1A6 SER 6 HB2 0.03 -0.02 0.07 -0.04 3.95 3.99 2dk1A6 SER 6 HB3 0.04 -0.00 -0.04 -0.04 3.93 3.89 2dk1A6 GLY 7 H 0.09 -0.04 0.18 -0.55 8.43 8.11 2dk1A6 GLY 7 HA2 0.20 0.06 0.54 -0.51 4.01 4.31 2dk1A6 GLY 7 HA3 0.27 0.03 0.28 -0.51 4.01 4.08 2dk1A6 ARG 8 H 0.21 0.10 0.10 -0.55 8.46 8.32 2dk1A6 ARG 8 HA 0.18 0.29 1.00 -0.75 4.34 5.06 2dk1A6 ARG 8 HB2 -0.11 -0.28 0.23 -0.04 1.90 1.70 2dk1A6 ARG 8 HB3 0.02 0.10 0.07 -0.04 1.80 1.94 2dk1A6 ARG 8 HG2 0.01 -0.09 0.00 -0.04 1.67 1.55 2dk1A6 ARG 8 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.61 2dk1A6 ARG 8 HD2 0.06 0.10 -0.26 -0.04 3.22 3.08 2dk1A6 ARG 8 HD3 0.06 0.21 -0.71 -0.04 3.22 2.75 2dk1A6 TRP 9 H 0.43 0.33 0.17 -0.55 7.97 8.36 2dk1A6 TRP 9 HA 0.04 0.33 1.04 -0.75 4.62 5.28 2dk1A6 TRP 9 HB2 0.27 -0.05 -0.04 -0.04 3.23 3.36 2dk1A6 TRP 9 HB3 -0.05 0.04 0.09 -0.04 3.23 3.27 2dk1A6 TRP 9 HD1 0.03 -0.09 -0.51 -0.04 7.22 6.60 2dk1A6 TRP 9 HE1 -0.04 -0.04 -0.10 -0.04 10.20 9.98 2dk1A6 TRP 9 HE3 -0.12 0.05 -0.34 -0.04 7.59 7.14 2dk1A6 TRP 9 HZ2 -0.07 -0.01 -0.10 -0.04 7.44 7.22 2dk1A6 TRP 9 HZ3 -0.09 0.02 -0.29 -0.04 7.13 6.72 2dk1A6 TRP 9 HH2 -0.09 0.00 -0.18 -0.04 7.19 6.88 2dk1A6 VAL 10 H 0.43 0.38 0.32 -0.55 8.24 8.82 2dk1A6 VAL 10 HA 0.36 0.10 0.74 -0.75 4.13 4.58 2dk1A6 VAL 10 HB 0.15 0.08 -0.05 -0.04 2.12 2.26 2dk1A6 VAL 10 HG13 0.14 0.01 -0.10 -0.04 0.97 0.97 2dk1A6 VAL 10 HG23 0.28 -0.01 -0.14 -0.04 0.95 1.04 2dk1A6 GLU 11 H 0.31 0.13 0.17 -0.55 8.60 8.66 2dk1A6 GLU 11 HA 0.34 0.26 0.89 -0.75 4.29 5.02 2dk1A6 GLU 11 HB2 0.80 -0.06 0.05 -0.04 2.09 2.83 2dk1A6 GLU 11 HB3 0.26 -0.05 0.16 -0.04 1.99 2.32 2dk1A6 GLU 11 HG2 0.12 0.08 -0.14 -0.04 2.34 2.36 2dk1A6 GLU 11 HG3 0.18 0.06 -0.06 -0.04 2.34 2.47 2dk1A6 GLY 12 H -0.22 0.69 0.30 -0.55 8.43 8.66 2dk1A6 GLY 12 HA2 0.00 0.17 0.80 -0.51 4.01 4.46 2dk1A6 GLY 12 HA3 -0.04 -0.02 0.37 -0.51 4.01 3.80 2dk1A6 ILE 13 H 0.37 0.29 0.22 -0.55 8.25 8.58 2dk1A6 ILE 13 HA 0.32 0.29 0.70 -0.75 4.18 4.73 2dk1A6 ILE 13 HB 0.09 -0.03 -0.06 -0.04 1.89 1.85 2dk1A6 ILE 13 HG12 -0.08 -0.02 -0.72 -0.04 1.49 0.63 2dk1A6 ILE 13 HG13 -0.06 -0.01 -0.15 -0.04 1.21 0.95 2dk1A6 ILE 13 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.89 2dk1A6 ILE 13 HD13 -0.15 0.01 -0.27 -0.04 0.88 0.43 2dk1A6 THR 14 H 0.23 0.08 0.16 -0.55 8.28 8.20 2dk1A6 THR 14 HA -0.07 0.26 0.87 -0.75 4.39 4.69 2dk1A6 THR 14 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 2dk1A6 THR 14 HG23 0.18 0.05 -0.15 -0.04 1.22 1.27 2dk1A6 SER 15 H -0.02 0.11 0.11 -0.55 8.46 8.11 2dk1A6 SER 15 HA 0.01 0.13 0.30 -0.75 4.49 4.18 2dk1A6 SER 15 HB2 -0.04 -0.11 0.21 -0.04 3.95 3.97 2dk1A6 SER 15 HB3 -0.01 0.08 0.09 -0.04 3.93 4.05 2dk1A6 GLU 16 H -0.02 0.05 0.04 -0.55 8.60 8.12 2dk1A6 GLU 16 HA 0.05 0.07 0.33 -0.75 4.29 3.99 2dk1A6 GLU 16 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.07 2dk1A6 GLU 16 HB3 0.29 -0.03 -0.04 -0.04 1.99 2.18 2dk1A6 GLU 16 HG2 0.17 0.03 -0.05 -0.04 2.34 2.45 2dk1A6 GLU 16 HG3 0.06 0.05 0.06 -0.04 2.34 2.47 2dk1A6 GLY 17 H 0.27 -0.27 -0.29 -0.55 8.43 7.60 2dk1A6 GLY 17 HA2 0.15 0.18 0.19 -0.51 4.01 4.02 2dk1A6 GLY 17 HA3 0.13 0.17 0.71 -0.51 4.01 4.52 2dk1A6 TYR 18 H 0.38 -0.10 0.06 -0.55 8.29 8.08 2dk1A6 TYR 18 HA 0.10 0.22 0.79 -0.75 4.56 4.92 2dk1A6 TYR 18 HB2 -0.00 -0.13 0.09 -0.04 3.06 2.98 2dk1A6 TYR 18 HB3 -0.04 0.12 -0.12 -0.04 2.98 2.91 2dk1A6 TYR 18 HD2 -0.17 -0.13 -0.13 -0.04 7.15 6.67 2dk1A6 TYR 18 HE2 -0.14 0.03 -0.06 -0.04 6.85 6.64 2dk1A6 HIS 19 H 0.22 0.16 0.15 -0.55 8.41 8.40 2dk1A6 HIS 19 HA 0.14 0.36 0.67 -0.75 4.63 5.04 2dk1A6 HIS 19 HB2 0.00 -0.05 0.21 -0.04 3.26 3.39 2dk1A6 HIS 19 HB3 0.03 0.04 0.08 -0.04 3.20 3.31 2dk1A6 HIS 19 HD2 0.06 -0.01 0.03 -0.04 6.97 7.00 2dk1A6 HIS 19 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 2dk1A6 TYR 20 H 0.40 0.20 0.05 -0.55 8.29 8.39 2dk1A6 TYR 20 HA -0.07 0.27 0.93 -0.75 4.56 4.93 2dk1A6 TYR 20 HB2 0.21 0.01 -0.02 -0.04 3.06 3.21 2dk1A6 TYR 20 HB3 0.49 -0.04 -0.17 -0.04 2.98 3.22 2dk1A6 TYR 20 HD2 0.06 0.04 -0.28 -0.04 7.15 6.92 2dk1A6 TYR 20 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 2dk1A6 TYR 21 H -0.01 0.46 0.29 -0.55 8.29 8.48 2dk1A6 TYR 21 HA -0.13 0.35 1.12 -0.75 4.56 5.16 2dk1A6 TYR 21 HB2 -0.01 0.10 0.15 -0.04 3.06 3.26 2dk1A6 TYR 21 HB3 -0.17 -0.08 0.01 -0.04 2.98 2.69 2dk1A6 TYR 21 HD2 -0.07 0.17 -0.18 -0.04 7.15 7.02 2dk1A6 TYR 21 HE2 0.16 -0.04 -0.16 -0.04 6.85 6.77 2dk1A6 TYR 22 H 0.18 0.51 0.38 -0.55 8.29 8.81 2dk1A6 TYR 22 HA 0.04 0.22 1.04 -0.75 4.56 5.11 2dk1A6 TYR 22 HB2 0.12 0.01 0.01 -0.04 3.06 3.15 2dk1A6 TYR 22 HB3 -0.06 0.01 0.09 -0.04 2.98 2.98 2dk1A6 TYR 22 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.91 2dk1A6 TYR 22 HE2 -0.05 -0.04 -0.13 -0.04 6.85 6.58 2dk1A6 ASP 23 H -1.31 0.60 0.30 -0.55 8.40 7.45 2dk1A6 ASP 23 HA -1.07 0.35 1.22 -0.75 4.63 4.37 2dk1A6 ASP 23 HB2 -0.98 0.11 0.17 -0.04 2.71 1.97 2dk1A6 ASP 23 HB3 -0.84 -0.31 0.10 -0.04 2.70 1.62 2dk1A6 LEU 24 H -0.45 0.35 0.17 -0.55 8.37 7.90 2dk1A6 LEU 24 HA -0.04 0.21 0.63 -0.75 4.35 4.40 2dk1A6 LEU 24 HB2 0.02 0.07 -0.04 -0.04 1.64 1.64 2dk1A6 LEU 24 HB3 0.24 0.03 -0.02 -0.04 1.64 1.84 2dk1A6 LEU 24 HG -0.11 -0.03 0.05 -0.04 1.64 1.50 2dk1A6 LEU 24 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 2dk1A6 LEU 24 HD23 0.09 -0.01 -0.33 -0.04 0.89 0.61 2dk1A6 ILE 25 H -0.33 0.06 0.09 -0.55 8.25 7.52 2dk1A6 ILE 25 HA -0.11 0.10 0.36 -0.75 4.18 3.78 2dk1A6 ILE 25 HB -0.28 -0.18 0.15 -0.04 1.89 1.54 2dk1A6 ILE 25 HG12 -0.08 0.07 0.10 -0.04 1.49 1.54 2dk1A6 ILE 25 HG13 -0.12 0.04 0.15 -0.04 1.21 1.24 2dk1A6 ILE 25 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.77 2dk1A6 ILE 25 HD13 -0.36 -0.05 0.22 -0.04 0.88 0.64 2dk1A6 SER 26 H -0.25 -0.23 -0.14 -0.55 8.46 7.29 2dk1A6 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.96 2dk1A6 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.66 2dk1A6 SER 26 HB3 -0.10 0.03 -0.13 -0.04 3.93 3.68 2dk1A6 GLY 27 H -0.31 -0.33 0.00 -0.55 8.43 7.25 2dk1A6 GLY 27 HA2 -0.26 0.35 0.41 -0.51 4.01 4.00 2dk1A6 GLY 27 HA3 -0.04 0.19 0.92 -0.51 4.01 4.58 2dk1A6 ALA 28 H -0.52 -0.11 0.23 -0.55 8.40 7.45 2dk1A6 ALA 28 HA -0.16 0.25 0.82 -0.75 4.34 4.50 2dk1A6 ALA 28 HB3 -0.28 0.00 0.08 -0.04 1.41 1.17 2dk1A6 SER 29 H -0.09 0.27 0.23 -0.55 8.46 8.33 2dk1A6 SER 29 HA 0.02 0.23 0.83 -0.75 4.49 4.81 2dk1A6 SER 29 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2dk1A6 SER 29 HB3 0.00 0.04 -0.23 -0.04 3.93 3.70 2dk1A6 GLN 30 H 0.07 0.63 0.30 -0.55 8.47 8.92 2dk1A6 GLN 30 HA -0.32 0.03 0.56 -0.75 4.36 3.88 2dk1A6 GLN 30 HB2 0.07 0.08 0.03 -0.04 2.15 2.29 2dk1A6 GLN 30 HB3 0.27 -0.01 -0.21 -0.04 2.02 2.03 2dk1A6 GLN 30 HG2 0.04 0.44 -0.46 -0.04 2.40 2.38 2dk1A6 GLN 30 HG3 0.04 -0.32 0.05 -0.04 2.39 2.12 2dk1A6 GLN 30 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 2dk1A6 GLN 30 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 2dk1A6 TRP 31 H -0.11 0.07 0.16 -0.55 7.97 7.54 2dk1A6 TRP 31 HA 0.06 0.09 0.66 -0.75 4.62 4.68 2dk1A6 TRP 31 HB2 0.06 -0.06 0.16 -0.04 3.23 3.34 2dk1A6 TRP 31 HB3 0.06 0.05 0.05 -0.04 3.23 3.35 2dk1A6 TRP 31 HD1 0.04 0.01 0.05 -0.04 7.22 7.28 2dk1A6 TRP 31 HE1 0.01 0.02 -0.01 -0.04 10.20 10.19 2dk1A6 TRP 31 HE3 0.10 0.08 -0.04 -0.04 7.59 7.68 2dk1A6 TRP 31 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.33 2dk1A6 TRP 31 HZ3 0.07 -0.01 -0.13 -0.04 7.13 7.02 2dk1A6 TRP 31 HH2 -0.12 -0.03 -0.05 -0.04 7.19 6.95 2dk1A6 GLU 32 H 0.23 -0.05 0.07 -0.55 8.60 8.31 2dk1A6 GLU 32 HA 0.17 0.07 0.32 -0.75 4.29 4.09 2dk1A6 GLU 32 HB2 0.05 -0.05 0.01 -0.04 2.09 2.05 2dk1A6 GLU 32 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 2dk1A6 GLU 32 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 2dk1A6 GLU 32 HG3 0.14 -0.07 0.07 -0.04 2.34 2.44 2dk1A6 LYS 33 H 0.01 0.09 0.12 -0.55 8.42 8.08 2dk1A6 LYS 33 HA -0.55 0.23 0.71 -0.75 4.32 3.96 2dk1A6 LYS 33 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.87 2dk1A6 LYS 33 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 2dk1A6 LYS 33 HG2 -0.44 0.06 -0.02 -0.04 1.46 1.02 2dk1A6 LYS 33 HG3 -1.02 0.01 -0.01 -0.04 1.46 0.40 2dk1A6 LYS 33 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2dk1A6 LYS 33 HD3 0.13 -0.02 -0.10 -0.04 1.68 1.65 2dk1A6 LYS 33 HE2 0.20 -0.01 -0.07 -0.04 2.99 3.07 2dk1A6 LYS 33 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.05 2dk1A6 PRO 34 HA -0.48 0.09 0.44 -0.51 4.44 3.98 2dk1A6 PRO 34 HB2 -1.08 0.01 -0.22 -0.04 2.28 0.95 2dk1A6 PRO 34 HB3 -1.65 0.05 -0.07 -0.04 2.02 0.31 2dk1A6 PRO 34 HG2 -1.35 -0.01 -0.13 -0.04 2.03 0.50 2dk1A6 PRO 34 HG3 -2.65 0.08 -0.08 -0.04 2.03 -0.67 2dk1A6 PRO 34 HD2 -1.20 0.04 0.13 -0.04 3.68 2.61 2dk1A6 PRO 34 HD3 -0.99 0.34 0.18 -0.04 3.65 3.14 2dk1A6 GLU 35 H -0.22 0.15 0.06 -0.55 8.60 8.04 2dk1A6 GLU 35 HA -0.11 0.12 0.42 -0.75 4.29 3.96 2dk1A6 GLU 35 HB2 -0.06 0.04 0.17 -0.04 2.09 2.20 2dk1A6 GLU 35 HB3 -0.08 0.02 0.13 -0.04 1.99 2.02 2dk1A6 GLU 35 HG2 -0.10 -0.08 0.06 -0.04 2.34 2.18 2dk1A6 GLU 35 HG3 -0.04 0.02 0.13 -0.04 2.34 2.41 2dk1A6 GLY 36 H -0.14 0.72 0.07 -0.55 8.43 8.53 2dk1A6 GLY 36 HA2 -0.02 0.13 0.33 -0.51 4.01 3.93 2dk1A6 GLY 36 HA3 -0.02 -0.08 0.45 -0.51 4.01 3.85 2dk1A6 PHE 37 H 0.00 0.16 0.21 -0.55 8.34 8.16 2dk1A6 PHE 37 HA -0.11 0.17 0.89 -0.75 4.62 4.81 2dk1A6 PHE 37 HB2 -0.40 0.07 0.05 -0.04 3.15 2.82 2dk1A6 PHE 37 HB3 -0.25 0.06 -0.04 -0.04 3.06 2.79 2dk1A6 PHE 37 HD2 -0.23 0.06 -0.07 -0.04 7.28 7.01 2dk1A6 PHE 37 HE2 0.06 -0.01 -0.37 -0.04 7.38 7.02 2dk1A6 PHE 37 HZ 0.21 -0.06 -0.27 -0.04 7.32 7.17 2dk1A6 GLN 38 H -1.12 -0.06 0.15 -0.55 8.47 6.89 2dk1A6 GLN 38 HA -0.18 0.14 0.59 -0.75 4.36 4.16 2dk1A6 GLN 38 HB2 -0.19 -0.04 -0.04 -0.04 2.15 1.85 2dk1A6 GLN 38 HB3 -0.14 0.03 -0.04 -0.04 2.02 1.82 2dk1A6 GLN 38 HG2 -0.08 0.01 0.17 -0.04 2.40 2.46 2dk1A6 GLN 38 HG3 -0.07 0.01 -0.36 -0.04 2.39 1.93 2dk1A6 GLN 38 HE21 -0.05 -0.13 0.04 -0.04 6.97 6.78 2dk1A6 GLN 38 HE22 -0.04 0.46 0.12 -0.04 7.69 8.19 2dk1A6 GLY 39 H -0.78 0.04 0.21 -0.55 8.43 7.36 2dk1A6 GLY 39 HA2 -0.46 -0.06 0.35 -0.51 4.01 3.33 2dk1A6 GLY 39 HA3 -0.24 0.23 0.80 -0.51 4.01 4.29 2dk1A6 ASP 40 H -0.05 0.18 0.17 -0.55 8.40 8.15 2dk1A6 ASP 40 HA -0.05 0.20 0.89 -0.75 4.63 4.92 2dk1A6 ASP 40 HB2 -0.00 -0.04 0.15 -0.04 2.71 2.78 2dk1A6 ASP 40 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 2dk1A6 LEU 41 H -0.03 0.19 0.00 -0.55 8.37 7.99 2dk1A6 LEU 41 HA -0.01 0.13 0.66 -0.75 4.35 4.37 2dk1A6 LEU 41 HB2 -0.03 0.10 -0.11 -0.04 1.64 1.56 2dk1A6 LEU 41 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.48 2dk1A6 LEU 41 HG -0.02 -0.00 -0.32 -0.04 1.64 1.26 2dk1A6 LEU 41 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2dk1A6 LEU 41 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2dk1A6 LYS 42 H -0.03 0.27 0.16 -0.55 8.42 8.27 2dk1A6 LYS 42 HA -0.01 0.18 0.90 -0.75 4.32 4.63 2dk1A6 LYS 42 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.70 2dk1A6 LYS 42 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.78 2dk1A6 LYS 42 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2dk1A6 LYS 42 HG3 -0.01 -0.14 0.12 -0.04 1.46 1.39 2dk1A6 LYS 42 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.69 2dk1A6 LYS 42 HD3 -0.01 0.16 0.12 -0.04 1.68 1.91 2dk1A6 LYS 42 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 2dk1A6 LYS 42 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dk1A6 LYS 43 H -0.01 0.12 0.13 -0.55 8.42 8.10 2dk1A6 LYS 43 HA -0.00 0.01 0.37 -0.75 4.32 3.94 2dk1A6 LYS 43 HB2 -0.01 0.07 -0.38 -0.04 1.87 1.51 2dk1A6 LYS 43 HB3 -0.01 0.03 0.28 -0.04 1.79 2.05 2dk1A6 LYS 43 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 2dk1A6 LYS 43 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 2dk1A6 LYS 43 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2dk1A6 LYS 43 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.65 2dk1A6 LYS 43 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2dk1A6 LYS 43 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2dk1A6 THR 44 H -0.00 0.17 0.07 -0.55 8.28 7.97 2dk1A6 THR 44 HA -0.00 0.17 0.86 -0.75 4.39 4.66 2dk1A6 THR 44 HB -0.00 -0.01 -0.10 -0.04 4.32 4.17 2dk1A6 THR 44 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 2dk1A6 SER 45 H 0.00 0.10 0.12 -0.55 8.46 8.14 2dk1A6 SER 45 HA 0.00 0.22 1.01 -0.75 4.49 4.97 2dk1A6 SER 45 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2dk1A6 SER 45 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 2dk1A6 GLY 46 H 0.01 0.18 0.19 -0.55 8.43 8.26 2dk1A6 GLY 46 HA2 0.01 0.02 0.24 -0.51 4.01 3.76 2dk1A6 GLY 46 HA3 0.00 0.18 0.66 -0.51 4.01 4.35 2dk1A6 PRO 47 HA 0.00 0.13 0.49 -0.51 4.44 4.55 2dk1A6 PRO 47 HB2 -0.01 -0.08 -0.16 -0.04 2.28 1.99 2dk1A6 PRO 47 HB3 -0.01 0.09 0.02 -0.04 2.02 2.08 2dk1A6 PRO 47 HG2 -0.00 -0.01 0.00 -0.04 2.03 1.98 2dk1A6 PRO 47 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 2dk1A6 PRO 47 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2dk1A6 PRO 47 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2dk1A6 SER 48 H 0.00 0.22 0.01 -0.55 8.46 8.14 2dk1A6 SER 48 HA 0.00 0.18 0.95 -0.75 4.49 4.87 2dk1A6 SER 48 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 2dk1A6 SER 48 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 2dk1A6 SER 49 H 0.00 0.17 -0.03 -0.55 8.46 8.06 2dk1A6 SER 49 HA -0.00 -0.03 0.34 -0.75 4.49 4.04 2dk1A6 SER 49 HB2 0.00 -0.02 -0.30 -0.04 3.95 3.58 2dk1A6 SER 49 HB3 -0.00 0.08 0.19 -0.04 3.93 4.16 2dk1A6 GLY 50 H -0.00 0.09 -0.09 -0.55 8.43 7.88 2dk1A6 GLY 50 HA2 -0.01 0.03 0.13 -0.51 4.01 3.66 2dk1A6 GLY 50 HA3 -0.01 0.17 0.27 -0.51 4.01 3.93